Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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1 |
Material Type: Artigo
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Mutant anaplastic lymphoma kinase inhibitor identification by integrated in silico approachesAhmad, Nadeem ; Ali Khan, Salman ; Sardar, Madiha ; Mushtaq, Mamona ; Siddiqui, Ali Raza ; Munsif, Sajida ; Nur-e-Alam, Mohammad ; Nerukh, Dmitry ; Ul-Haq, ZaheerMolecular simulation, 2024-03, Vol.50 (5), p.404-419 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |
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2 |
Material Type: Artigo
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Comparison of irreversible inhibition targeting HSP72 protein: the resurgence of covalent drug developmentsAljoundi, Aimen ; El Rashedy, Ahmed ; Soliman, Mahmoud E. S.Molecular simulation, 2021-09, Vol.47 (13), p.1093-1103 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |
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3 |
Material Type: Artigo
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Investigating the binding affinities of fructose and galactose to human serum albumin: simulation studiesAwang, Tadsanee ; Niramitranon, Jitti ; Japrung, Deanpen ; Saparpakorn, Patchreenart ; Pongprayoon, PrapasiriMolecular simulation, 2021-06, Vol.47 (9), p.738-747 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |
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4 |
Material Type: Artigo
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Induced fit docking, free energy calculation and molecular dynamics studies on Mycobacterium tuberculosis alanine racemase inhibitorAzam, Mohammed Afzal ; Jayaram, UnniMolecular simulation, 2018-03, Vol.44 (5), p.424-432 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |
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5 |
Material Type: Artigo
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Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rateBarik, Seshadev ; Sarangi, Soumya S.Molecular simulation, 2023-03, Vol.49 (4), p.377-385 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |
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6 |
Material Type: Artigo
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Implication of Ab Initio, QM/MM, and molecular dynamics calculations on the prediction of the therapeutic potential of some selected HDAC inhibitorsDushanan, Ramachandren ; Weerasinghe, Samantha ; Dissanayake, Dhammike P. ; Senthilinithy, RajendramMolecular simulation, 2022-11, Vol.48 (16), p.1464-1475 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |
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7 |
Material Type: Artigo
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Study on the binding mode of a pyrrolotriazin derivative with JAK2 by docking and MD simulationGao, Hui ; Mei, Songqing ; Zhao, Jing ; Zheng, Kangcheng ; Liao, SiyanMolecular simulation, 2019-02, Vol.45 (3), p.230-238 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |
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8 |
Material Type: Artigo
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The scrutinised DFT and MD studies on the adsorption of D-penicillamine drug on γ-Fe2O3 nanoparticle as a highly efficient carrierKhorrampour, Rabeeh ; Raissi, Heidar ; Shaki, Hosien ; Morsali, Ali ; Hashemzadeh, HasanMolecular simulation, 2020-03, Vol.46 (5), p.408-418 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |
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9 |
Material Type: Artigo
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A comparative study of integrase-binding domain of homologous HRP2 and LEDGF/p75 protein: from sequence to structural characterisationKumar, Rajender ; Sharma, Mahesh ; Shaikh, Naeem ; Garg, PrabhaMolecular simulation, 2015-05, Vol.41 (8), p.683-690 [Periódico revisado por pares]Taylor & FrancisTexto completo disponível |
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10 |
Material Type: Artigo
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A computational study of binding between 3-(4-fluorophenyl)-N-((4-fluorophenyl)sulphonyl)acrylamide and tubulinLiao, Si-Yan ; Chen, Jin-Can ; Mo, Guang-Quan ; Zhang, Chao ; Zheng, Kang-ChengMolecular simulation, 2015-03, Vol.41 (4), p.356-364 [Periódico revisado por pares]Taylor & FrancisTexto completo disponível |